N-[3-amino-5-nitro-4-(oxan-4-yliminomethyl)phenyl]sulfinyl-4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C46H49ClN8O6S — CID 142284204

About N-[3-amino-5-nitro-4-(oxan-4-yliminomethyl)phenyl]sulfinyl-4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

N-[3-amino-5-nitro-4-(oxan-4-yliminomethyl)phenyl]sulfinyl-4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 142284204) has the molecular formula C46H49ClN8O6S and a molecular weight of 877.47 g/mol. Its IUPAC name is N-[3-amino-5-nitro-4-(oxan-4-yliminomethyl)phenyl]sulfinyl-4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: N-[3-amino-5-nitro-4-(oxan-4-yliminomethyl)phenyl]sulfinyl-4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 142284204
• Molecular Formula: C46H49ClN8O6S
• Molecular Weight: 877.47 g/mol
• Exact Mass: 876.32
• IUPAC Name: N-[3-amino-5-nitro-4-(oxan-4-yliminomethyl)phenyl]sulfinyl-4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: Nc1cc(S(=O)NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CC5(CCC5)CC4)CC3)cc2Oc2cnc3[nH]ccc3c2)cc([N+](=O)[O-])c1/C=N/C1CCOCC1
• InChI: InChI=1S/C46H49ClN8O6S/c47-33-4-2-30(3-5-33)39-26-46(12-1-13-46)14-8-32(39)29-53-16-18-54(19-17-53)35-6-7-38(43(23-35)61-36-22-31-9-15-49-44(31)51-27-36)45(56)52-62(59)37-24-41(48)40(42(25-37)55(57)58)28-50-34-10-20-60-21-11-34/h2-7,9,15,22-25,27-28,34H,1,8,10-14,16-21,26,29,48H2,(H,49,51)(H,52,56)/b50-28+
• InChIKey: VCXMVGUHAPOCQE-JKFXLZRDSA-N
• XLogP: 8.48
• TPSA: 181.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	877.47
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-amino-5-nitro-4-(oxan-4-yliminomethyl)phenyl]sulfinyl-4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of N-[3-amino-5-nitro-4-(oxan-4-yliminomethyl)phenyl]sulfinyl-4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 142284204) is N-[3-amino-5-nitro-4-(oxan-4-yliminomethyl)phenyl]sulfinyl-4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

What is the SMILES notation for N-[3-amino-5-nitro-4-(oxan-4-yliminomethyl)phenyl]sulfinyl-4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The canonical SMILES for N-[3-amino-5-nitro-4-(oxan-4-yliminomethyl)phenyl]sulfinyl-4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is Nc1cc(S(=O)NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CC5(CCC5)CC4)CC3)cc2Oc2cnc3[nH]ccc3c2)cc([N+](=O)[O-])c1/C=N/C1CCOCC1.

What is the InChIKey of N-[3-amino-5-nitro-4-(oxan-4-yliminomethyl)phenyl]sulfinyl-4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is VCXMVGUHAPOCQE-JKFXLZRDSA-N. The full InChI is InChI=1S/C46H49ClN8O6S/c47-33-4-2-30(3-5-33)39-26-46(12-1-13-46)14-8-32(39)29-53-16-18-54(19-17-53)35-6-7-38(43(23-35)61-36-22-31-9-15-49-44(31)51-27-36)45(56)52-62(59)37-24-41(48)40(42(25-37)55(57)58)28-50-34-10-20-60-21-11-34/h2-7,9,15,22-25,27-28,34H,1,8,10-14,16-21,26,29,48H2,(H,49,51)(H,52,56)/b50-28+.

What are the key properties of N-[3-amino-5-nitro-4-(oxan-4-yliminomethyl)phenyl]sulfinyl-4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

N-[3-amino-5-nitro-4-(oxan-4-yliminomethyl)phenyl]sulfinyl-4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 877.47 g/mol, XLogP of 8.48, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-amino-5-nitro-4-(oxan-4-yliminomethyl)phenyl]sulfinyl-4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 142284204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).